N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide

C21H18ClN3O2S — CID 22514128

IUPACN-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C21H18ClN3O2S/c1-3-16(20(26)23-14-8-6-7-13(22)11-14)25-21(27)18-15-9-4-5-10-17(15)28-19(18)12(2)24-25/h4-11,16H,3H2,1-2H3,(H,23,26)
InChIKeyRLTHDXNBQVZTSC-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.16
Rot. Bonds4

About N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide

N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (PubChem CID 22514128) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
PubChem CID22514128
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC NameN-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C21H18ClN3O2S/c1-3-16(20(26)23-14-8-6-7-13(22)11-14)25-21(27)18-15-9-4-5-10-17(15)28-19(18)12(2)24-25/h4-11,16H,3H2,1-2H3,(H,23,26)
InChIKeyRLTHDXNBQVZTSC-UHFFFAOYSA-N
XLogP5.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The IUPAC name of N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (CID 22514128) is N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is CCC(C(=O)Nc1cccc(Cl)c1)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The InChIKey is RLTHDXNBQVZTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-3-16(20(26)23-14-8-6-7-13(22)11-14)25-21(27)18-15-9-4-5-10-17(15)28-19(18)12(2)24-25/h4-11,16H,3H2,1-2H3,(H,23,26).
What are the key properties of N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide has a molecular weight of 411.91 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is sourced from PubChem (CID 22514128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).